Running VASP on 64 cores : Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on 1 cores, 64 groups vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. POSCAR found : 3 types and 20 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction entering main loop N E dE d eps ncg rms rms(c) DAV: 1 -0.127601942080E+03 -0.12760E+03 -0.15588E+00 2048 0.179E+00 0.316E+00 DAV: 2 -0.127515113707E+03 0.86828E-01 -0.20489E-01 2048 0.774E-01 0.128E+00 DAV: 3 -0.127505072327E+03 0.10041E-01 -0.76665E-02 2432 0.410E-01 0.457E-01 DAV: 4 -0.127505220809E+03 -0.14848E-03 -0.31352E-03 2496 0.109E-01 0.339E-01 DAV: 5 -0.127505180642E+03 0.40167E-04 -0.19841E-04 3072 0.347E-02 0.667E-02 DAV: 6 -0.127505081413E+03 0.99229E-04 -0.33088E-04 2432 0.331E-02 0.197E-02 DAV: 7 -0.127505082235E+03 -0.82137E-06 -0.37363E-05 2880 0.968E-03 0.151E-02 DAV: 8 -0.127505082754E+03 -0.51877E-06 -0.23343E-06 2816 0.271E-03 0.860E-03 DAV: 9 -0.127505082797E+03 -0.43177E-07 -0.15700E-07 2944 0.858E-04 1 F= -.12750508E+03 E0= -.12751658E+03 d E =0.344775E-01